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NdIr2Pd3

Alexandria ALEX

Alex-ID: agm033245083 · Space group: Cmmm (#65)

Basic Information

Formula
NdIr2Pd3
Alex-ID
agm033245083
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
109.37
ų
Cell a
5.3839
Å
Cell b
5.3839
Å
Cell c
4.4671
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdIr2Pd3
Nd
1.00 · 16.7%
Ir
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.3810
eV/atom
Corrected total energy
-40.3590
eV
Raw total energy
-40.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

NdPd3 Ir

Computed at

2024-09-13 13:18:26.059346

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033245083).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm033245083
data_agm033245083
_cell_length_a     5.38388
_cell_length_b     5.38388
_cell_length_c     4.46713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.36799
_cell_volume       109.36675
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.67053 0.32947 0.00000 1.00000
  Pd2 Pd 0.32947 0.67053 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
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